EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID40890240

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID40890240


InChI Key	BPSOMXDZJFRMBW-NFOZGECASA-M
Smiles	[NH4+].[Na+].COc1c(NC(=O)C(N=Nc2ccc(cc2)c2nc3c(s2)c(c(C)cc3)S(=O)(=O)[O-])C(=O)C)cc(C)c(c1)S(=O)(=O)[O-]
InChI	InChI=1S/C26H24N4O9S3/c1-13-5-10-18-23(24(13)42(36,37)38)40-26(28-18)16-6-8-17(9-7-16)29-30-22(15(3)31)25(32)27-19-11-14(2)21(41(33,34)35)12-20(19)39-4/h5-12,22H,1-4H3,(H,27,32)(H,33,34,35)(H,36,37,38)/b30-29+/t22-/m0/s1

InChI Key

BPSOMXDZJFRMBW-NFOZGECASA-M

Smiles

[NH4+].[Na+].COc1c(NC(=O)C(N=Nc2ccc(cc2)c2nc3c(s2)c(c(C)cc3)S(=O)(=O)[O-])C(=O)C)cc(C)c(c1)S(=O)(=O)[O-]

InChI

InChI=1S/C26H24N4O9S3/c1-13-5-10-18-23(24(13)42(36,37)38)40-26(28-18)16-6-8-17(9-7-16)29-30-22(15(3)31)25(32)27-19-11-14(2)21(41(33,34)35)12-20(19)39-4/h5-12,22H,1-4H3,(H,27,32)(H,33,34,35)(H,36,37,38)/b30-29+/t22-/m0/s1

Property Name	Value
Molecular Formula	C26H24N4O9S3
Molecular Weight	632.07
AlogP	4.76
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	201.75
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C26H24N4O9S3

Molecular Weight

632.07

AlogP

4.76

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

201.75

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	72705-24-9
NORMAN SUSDAT
ChemSpider	152661.0

Resources

Reference

CAS NUMBER

72705-24-9

NORMAN SUSDAT

ChemSpider

152661.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

7-BENZOTHIAZOLESULFONIC ACID, 2-[4-[2-[1-[[(2-METHOXY-5-METHYL-4-SULFOPHENYL)AMINO]CARBONYL]-2-OXOPROPYL]DIAZENYL]PHENYL]-6-METHYL-, AMMONIUM SODIUM SALT (1:1:1)

Structure

Physicochemical Descriptors

Cross References